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14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C27H16N2O — CID 118502666

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc2c(c1)oc1ccc3c(c4ccccc4n3-c3ccc4cnccc4c3)c12
InChIInChI=1S/C27H16N2O/c1-3-7-22-20(5-1)26-23(11-12-25-27(26)21-6-2-4-8-24(21)30-25)29(22)19-10-9-18-16-28-14-13-17(18)15-19/h1-16H
InChIKeyTZGBISSUOZAZLF-UHFFFAOYSA-N
MW384.44 g/mol
LogP7.23
Rot. Bonds1

About 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 118502666) has the molecular formula C27H16N2O and a molecular weight of 384.44 g/mol. Its IUPAC name is 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID118502666
Molecular FormulaC27H16N2O
Molecular Weight384.44 g/mol
Exact Mass384.13
IUPAC Name14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc2c(c1)oc1ccc3c(c4ccccc4n3-c3ccc4cnccc4c3)c12
InChIInChI=1S/C27H16N2O/c1-3-7-22-20(5-1)26-23(11-12-25-27(26)21-6-2-4-8-24(21)30-25)29(22)19-10-9-18-16-28-14-13-17(18)15-19/h1-16H
InChIKeyTZGBISSUOZAZLF-UHFFFAOYSA-N
XLogP7.23
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 118502666) is 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc2c(c1)oc1ccc3c(c4ccccc4n3-c3ccc4cnccc4c3)c12.
What is the InChIKey of 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is TZGBISSUOZAZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O/c1-3-7-22-20(5-1)26-23(11-12-25-27(26)21-6-2-4-8-24(21)30-25)29(22)19-10-9-18-16-28-14-13-17(18)15-19/h1-16H.
What are the key properties of 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 384.44 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-isoquinolin-6-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 118502666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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